Restricted Research - Award List, Note/Discussion Page
Fiscal Year: 2023
1886 The University of Texas at El Paso (143774)
Principal Investigator: Singamaneni,Srinivasa Rao
Total Amount of Contract, Award, or Gift (Annual before 2011): $ 175,000
Exceeds $250,000 (Is it flagged?): No
Start and End Dates: 5/1/23 - 4/30/25
Restricted Research: YES
Academic Discipline: Physics
Department, Center, School, or Institute: Physics
Title of Contract, Award, or Gift: Collaborative Research: EAGER: Insights into the Hydrogen Evolution Reaction of Transition Metal Dichalcogenide Nanocrystals by In-situ Electron Paramagnetic Resonance Spectroscopy
Name of Granting or Contracting Agency/Entity:
NATIONAL SCIENCE FOUNDATION
CFDA Link: NSF
47.041
Program Title:
Engineering Grants
CFDA Linked: Engineering Grants
Note:
The overarching goal of this collaborative EAGER proposal is to establish an atomic-scale holistic understanding of the interplay between the structure, chemistry, activity, and mechanisms of HER on 2H-MoS2 NCs in real time. Our team will accomplish this by employing a combination of in-situ electron paramagnetic resonance (EPR) spectroscopy and in-situ x-ray probes coupled with density functional theory (DFT) calculations. EPR spectroscopy will sensitively probe the local environment of paramagnetic catalytic sites, as well as their behavior in catalytic redox processes, under a wide range of operating conditions. In-situ x-ray techniques, complementary to in-situ EPR spectroscopy, will be employed to probe for the non-magnetic (non-EPR active species and other non-spin related factors) catalytically active species during HER, and will enable the separation of the paramagnetic/spin effect from the overall catalytic activity. The changes in the EPR spectral properties such as signal shape, width, intensity, and g-factor (Zeeman splitting) as a function of potential bias, time, and temperature will be correlated with the measured HER activities to achieve the central goals of the proposal. DFT calculations will clearly identify the magnetic states of HER-active defect centers, correlate these magnetic states with the local environment of the defect, and calculate corresponding EPR spectra, taking into account the role of adsorbates, electrode polarization, and solvent screening. The outcomes of this research will resolve key challenges in understanding the catalytic activity of TMDs and provide fundamental insights that enable rational design of TMD-based electrocatalysts.
Discussion: No discussion notes